MMsINC Database Search


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MMsINC code: MMs00917433

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O(CCn1c2c(nc1CNc1ccc(cc1C)C)cccc2)c1ccccc1

InChI:

InChI=1/C24H25N3O/c1-18-12-13-21(19(2)16-18)25-17-24-26-22-10-6-7-11-23(22)27(24)14-15-28-20-8-4-3-5-9-20/h3-13,16,25H,14-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3686 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -5.57388	SlogP: 5.87704	Reactive groups: 0

Topological Properties
Globularity: 0.14696	Sterimol/B1: 3.63164	Sterimol/B2: 4.03265	Sterimol/B3: 4.91825
Sterimol/B4: 9.59746	Sterimol/L: 16.6957

Surface and Volume Properties
Accessible surface: 671.374	Positive charged surface: 397.837	Negative charged surface: 273.537	Volume: 384
Hydrophobic surface: 631.839	Hydrophilic surface: 39.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.